CID 6320486

Ac-tyr-ala-gly-phe-val-ile-asn-asp-leu

Structural Information

Molecular Formula
C50H72N10O15
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)C
InChI
InChI=1S/C50H72N10O15/c1-9-27(6)42(49(73)57-35(22-38(51)63)45(69)56-36(23-40(65)66)46(70)58-37(50(74)75)19-25(2)3)60-48(72)41(26(4)5)59-47(71)34(20-30-13-11-10-12-14-30)55-39(64)24-52-43(67)28(7)53-44(68)33(54-29(8)61)21-31-15-17-32(62)18-16-31/h10-18,25-28,33-37,41-42,62H,9,19-24H2,1-8H3,(H2,51,63)(H,52,67)(H,53,68)(H,54,61)(H,55,64)(H,56,69)(H,57,73)(H,58,70)(H,59,71)(H,60,72)(H,65,66)(H,74,75)/t27-,28-,33-,34-,35-,36-,37-,41-,42-/m0/s1
InChIKey
ZSXDQZUJLYVCTE-AOFZKDTRSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-amino-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1052.5178 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1053.5251 326.1
[M+Na]+ 1075.5070 317.3
[M-H]- 1051.5105 336.0
[M+NH4]+ 1070.5516 327.0
[M+K]+ 1091.4810 314.3
[M+H-H2O]+ 1035.5151 299.2
[M+HCOO]- 1097.5160 325.8
[M+CH3COO]- 1111.5317 326.8
[M+Na-2H]- 1073.4925 370.7
[M]+ 1052.5173 361.8
[M]- 1052.5183 361.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.